(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide

C14H10F4N2O2 — CID 98185532

IUPAC(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2O2/c1-2-5-20-13(22)9(7-19)12(21)8-3-4-11(15)10(6-8)14(16,17)18/h2-4,6,9H,1,5H2,(H,20,22)/t9-/m1/s1
InChIKeyVQYDSJGDLYXILN-SECBINFHSA-N
MW314.24 g/mol
LogP2.47
Rot. Bonds5

About (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide

(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide (PubChem CID 98185532) has the molecular formula C14H10F4N2O2 and a molecular weight of 314.24 g/mol. Its IUPAC name is (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
PubChem CID98185532
Molecular FormulaC14H10F4N2O2
Molecular Weight314.24 g/mol
Exact Mass314.07
IUPAC Name(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2O2/c1-2-5-20-13(22)9(7-19)12(21)8-3-4-11(15)10(6-8)14(16,17)18/h2-4,6,9H,1,5H2,(H,20,22)/t9-/m1/s1
InChIKeyVQYDSJGDLYXILN-SECBINFHSA-N
XLogP2.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
CID 98361673
(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142101
(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
CID 98347651
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98472195
2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
CID 43088798
1-prop-2-enyl-3-[2-(trifluoromethyl)phenyl]urea
CID 52591377
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
4-fluoro-3-(prop-2-enylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 126479526
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)ethanone
CID 107291064
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide (CID 98185532) is (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C#N)C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is VQYDSJGDLYXILN-SECBINFHSA-N. The full InChI is InChI=1S/C14H10F4N2O2/c1-2-5-20-13(22)9(7-19)12(21)8-3-4-11(15)10(6-8)14(16,17)18/h2-4,6,9H,1,5H2,(H,20,22)/t9-/m1/s1.
What are the key properties of (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide?
(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 314.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 98185532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).